High-pressure hydrogen decompression in sulfur crosslinked elastomers

Wilson, Mark A.; Frischknecht, Amalie L.

doi:10.1016/j.ijhydene.2022.03.015

Title: High-pressure hydrogen decompression in sulfur crosslinked elastomers

Journal Article · 31 March 2022 · International Journal of Hydrogen Energy

DOI: https://doi.org/10.1016/j.ijhydene.2022.03.015 · OSTI ID:1870477

^[1]; Frischknecht, Amalie L. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

High-pressure storage and cyclic (de)pressurization of hydrogen gas is known to result in degradation and failure of gas canisters, hoses, linings, and O-rings as the relatively small hydrogen molecule can readily permeate most materials. Hence, identifying material compositions that are less susceptible to hydrogen-induced damage is of significant importance to the hydrogen energy infrastructure. Here, we use classical atomistic molecular dynamics simulations to study hydrogen exposed ethylene-propylene-diene monomer (EPDM) rubber, an elastomer typically used in O-rings. We make chemical modifications to the model by adjusting the crosslink density and report on gas solubility, diffusivity, and molecular restructuring in response to rapid decompression. Our simulations indicate that increases in crosslink density can reduce volumetric expansion during decompression and result in smaller free volume pore sizes. However, these favorable properties for sealing materials come with a tradeoff. At pressure, crosslinks introduce extra free volume, providing potential sites for gas localization, the precursor to cavitation-induced failure.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Program

Grant/Contract Number:: NA0003525; AC05-76RL01830

OSTI ID:: 1870477

Report Number(s):: SAND2022-4219J; 704832

Journal Information:: International Journal of Hydrogen Energy, Journal Name: International Journal of Hydrogen Energy Journal Issue: 33 Vol. 47; ISSN 0360-3199

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (36)

Influence of carbon black on decompression failure and hydrogen permeation properties of filled ethylene-propylene-diene-methylene rubbers exposed to high-pressure hydrogen gas Yamabe, Junichiro; Nishimura, Shin Journal of Applied Polymer Science, Vol. 122, Issue 5 https://doi.org/10.1002/app.34344	journal	July 2011
Influence of Diffusivity and Sorption on Helium and Hydrogen Separations in Hydrocarbon, Silicon, and Fluorocarbon-Based Polymers Smith, Zachary P.; Tiwari, Rajkiran R.; Dose, Michelle E. Macromolecules, Vol. 47, Issue 9 https://doi.org/10.1021/ma402521h	journal	April 2014
Inhomogeneity in acrylonitrile butadiene rubber during hydrogen elimination investigated by small-angle X-ray scattering Ohyama, Keiko; Fujiwara, Hirotada; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 43, Issue 2 https://doi.org/10.1016/j.ijhydene.2017.10.162	journal	January 2018
On key parameters influencing cavitation damage upon fast decompression in a hydrogen saturated elastomer Jaravel, Julien; Castagnet, Sylvie; Grandidier, Jean-Claude Polymer Testing, Vol. 30, Issue 8 https://doi.org/10.1016/j.polymertesting.2011.08.003	journal	December 2011
Swelling measurement during sorption and decompression in a NBR exposed to high-pressure hydrogen Castagnet, Sylvie; Ono, Hiroaki; Benoit, Guillaume International Journal of Hydrogen Energy, Vol. 42, Issue 30 https://doi.org/10.1016/j.ijhydene.2017.06.138	journal	July 2017
A review on effect of hydrogen on rubber seals used in the high-pressure hydrogen infrastructure Zheng, Yiran; Tan, Yue; Zhou, Chilou International Journal of Hydrogen Energy, Vol. 45, Issue 43 https://doi.org/10.1016/j.ijhydene.2020.06.069	journal	September 2020
Molecular Simulations of Solute Transport in Polymer Melts Zhang, Kai; Kumar, Sanat K. ACS Macro Letters, Vol. 6, Issue 8 https://doi.org/10.1021/acsmacrolett.7b00339	journal	July 2017
Solid-State ¹ H NMR Study on Chemical Cross-Links, Chain Entanglements, and Network Heterogeneity in Peroxide-Cured EPDM Rubbers Orza, Ramona A.; Magusin, Pieter C. M. M.; Litvinov, Victor M. Macromolecules, Vol. 40, Issue 25 https://doi.org/10.1021/ma071015l	journal	December 2007
The finite difference thermodynamic integration, tested on calculating the hydration free energy difference between acetone and dimethylamine in water Mezei, M. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452357	journal	June 1987
Comments on P3M, FMM, and the Ewald method for large periodic Coulombic systems Pollock, E. L.; Glosli, Jim Computer Physics Communications, Vol. 95, Issue 2-3 https://doi.org/10.1016/0010-4655(96)00043-4	journal	June 1996
Effects of fillers on the hydrogen uptake and volume expansion of acrylonitrile butadiene rubber composites exposed to high pressure hydrogen: -Property of polymeric materials for high pressure hydrogen devices (3)- Fujiwara, Hirotada; Ono, Hiroaki; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 47, Issue 7 https://doi.org/10.1016/j.ijhydene.2021.11.061	journal	January 2022
Materials Informatics with PoreBlazer v4.0 and the CSD MOF Database Sarkisov, Lev; Bueno-Perez, Rocio; Sutharson, Mythili Chemistry of Materials, Vol. 32, Issue 23 https://doi.org/10.1021/acs.chemmater.0c03575	journal	November 2020
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers Abbott, Lauren J.; Hart, Kyle E.; Colina, Coray M. Theoretical Chemistry Accounts, Vol. 132, Issue 3 https://doi.org/10.1007/s00214-013-1334-z	journal	January 2013
Influence of fillers on hydrogen penetration properties and blister fracture of rubber composites for O-ring exposed to high-pressure hydrogen gas Yamabe, Junichiro; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 34, Issue 4 https://doi.org/10.1016/j.ijhydene.2008.11.105	journal	February 2009
Temperature-Dependent Elasticity of a Semicrystalline Interphase Composed of Freely Rotating Chains in 't Veld, Pieter J.; Rutledge, Gregory C. Macromolecules, Vol. 36, Issue 19 https://doi.org/10.1021/ma0346658	journal	September 2003
NLDFT Pore Size Distribution in Amorphous Microporous Materials Kupgan, Grit; Liyana-Arachchi, Thilanga P.; Colina, Coray M. Langmuir, Vol. 33, Issue 42 https://doi.org/10.1021/acs.langmuir.7b01961	journal	August 2017
Inhomogeneities and Chain Dynamics in Diene Rubbers Vulcanized with Different Cure Systems ^† Valentín, J. L.; Posadas, P.; Fernández-Torres, A. Macromolecules, Vol. 43, Issue 9 https://doi.org/10.1021/ma1003437	journal	May 2010
Calculation of the free energy for gas absorption in amorphous polypropylene Mueller-Plathe, Florian Macromolecules, Vol. 24, Issue 24 https://doi.org/10.1021/ma00024a017	journal	November 1991
Elasticity recovery of crosslinked EPDM: influence of the chemistry and nanofillers Le Hel, Cindy; Bounor-Legaré, Véronique; Lucas, Antoine Rheologica Acta, Vol. 60, Issue 1 https://doi.org/10.1007/s00397-020-01246-0	journal	October 2020
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Cure and scorch in the processing of ethylene-propylene-diene terpolymer (EPDM) Saleesung, Thanisararat; Saeoui, Pongdhorn; Sirisinha, Chakrit Journal of Applied Polymer Science, Vol. 134, Issue 9 https://doi.org/10.1002/app.44523	journal	November 2016
Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber and ethylene–propylene–diene rubber Tan, JingHua; Chen, Chenliang; Liu, Yiwu RSC Advances, Vol. 10, Issue 21 https://doi.org/10.1039/D0RA00192A	journal	January 2020
Molecular Model for HNBR with Tunable Cross-Link Density Molinari, N.; Khawaja, M.; Sutton, A. P. The Journal of Physical Chemistry B, Vol. 120, Issue 49 https://doi.org/10.1021/acs.jpcb.6b07841	journal	December 2016
Correlation between fractional free volume and diffusivity of gas molecules in glassy polymers Thran, A.; Kroll, G.; Faupel, F. Journal of Polymer Science Part B: Polymer Physics, Vol. 37, Issue 23 https://doi.org/10.1002/(SICI)1099-0488(19991201)37:23<3344::AID-POLB10>3.0.CO;2-A	journal	December 1999
Gas transport in ethylene–propylene–diene (EPDM) elastomer: Molecular simulation and experimental study Rutherford, S. W.; Limmer, D. T.; Smith, M. G. Polymer, Vol. 48, Issue 22 https://doi.org/10.1016/j.polymer.2007.07.020	journal	October 2007
Damage evolution in polymer due to exposure to high-pressure hydrogen gas Kulkarni, Shank S.; Choi, Kyoo Sil; Kuang, Wenbin International Journal of Hydrogen Energy, Vol. 46, Issue 36 https://doi.org/10.1016/j.ijhydene.2021.03.035	journal	May 2021
Pore Size Distributions in Porous Glasses: A Computer Simulation Study Gelb, Lev D.; Gubbins, K. E. Langmuir, Vol. 15, Issue 2 https://doi.org/10.1021/la9808418	journal	January 1999
Local kinetics of cavitation in hydrogen-exposed EPDM using in-situ X-Ray tomography: Focus on free surface effect and cavity interaction Fazal, Mahak; Castagnet, Sylvie; Nait-Ali, Azdine Polymer Testing, Vol. 91 https://doi.org/10.1016/j.polymertesting.2020.106723	journal	November 2020
H-Mat hydrogen compatibility of polymers and elastomers Simmons, K. L.; Kuang, W.; Burton, S. D. International Journal of Hydrogen Energy, Vol. 46, Issue 23 https://doi.org/10.1016/j.ijhydene.2020.06.218	journal	March 2021
Heterogeneity of a vulcanized rubber by the formation of ZnS clusters Dohi, Hidehiko; Horiuchi, Shin Polymer, Vol. 48, Issue 9 https://doi.org/10.1016/j.polymer.2007.03.004	journal	April 2007
Nanoscale fracture analysis by atomic force microscopy of EPDM rubber due to high-pressure hydrogen decompression Yamabe, Junichiro; Nishimura, Shin Journal of Materials Science, Vol. 46, Issue 7 https://doi.org/10.1007/s10853-010-5073-4	journal	November 2010
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Evaluation of hydrogen permeation characteristics in rubbery polymers Jung, J. K.; Kim, I. G.; Kim, K. T. Current Applied Physics, Vol. 21 https://doi.org/10.1016/j.cap.2020.10.003	journal	January 2021
Computational structure characterisation tools in application to ordered and disordered porous materials Sarkisov, Lev; Harrison, Alex Molecular Simulation, Vol. 37, Issue 15 https://doi.org/10.1080/08927022.2011.592832	journal	December 2011

Similar Records

Subdiffusive High-Pressure Hydrogen Gas Dynamics in Elastomers

Journal Article · 2022 · Macromolecules · OSTI ID:1877123

Brownell, Matthew; Frischknecht, Amalie L.; Wilson, Mark A.

Atomistic Materials Modeling of High-Pressure Hydrogen Interactions in Ethylene Propylene Diene Monomer (EPDM) Rubber

Technical Report · 2022 · OSTI ID:1898282

Wilson, Mark A.; Brownell, Matthew; Frischknecht, Amalie L.

Failure life determination of oilfield elastomer seals in sour gas/dimethyl disulfide environments

Conference · 1989 · OSTI ID:6675680

Kennelley, K J; Abrams, P I; Vicic, J C; +1 more

Related Subjects

08 HYDROGEN
42 ENGINEERING
36 MATERIALS SCIENCE
Hydrogen degradation
Elastomer
EPDM
Molecular dynamics
Crosslink density

Title: High-pressure hydrogen decompression in sulfur crosslinked elastomers

Citation Formats

References (36)

Similar Records

Related Subjects